Incorporation of bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules: Conformational sampling for cyclic alkanes as test systems
Incorporation of bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules: Conformational sampling for cyclic alkanes as test systems
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在环状和线性分子的蒙特卡罗模拟中纳入键长约束：作为测试系统的环状烷烃的构象采样
DOI：
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发表时间：
1994
影响因子：
3
通讯作者：
H. Grossmann
中科院分区：
文献类型：
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作者：
A. Pertsin;J. Hahn;H. Grossmann
本文描述了一种在蒙特卡罗模拟中结合键长约束的简单方法。作为一个例子，利用蒙特卡罗模拟和MM2力场研究了5个偶数环烷烃的构象行为。©1994 by John Wiley & Sons, Inc。
A simple method for incorporating bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules is described. As an example, the conformational behavior of five even‐numbered cyclic alkanes is studied using Monte Carlo simulation and the MM2 force field. © 1994 by John Wiley & Sons, Inc.